Charged crystal

Alex nedo... at gmail.com
Wed Dec 17 08:43:07 CET 2014


I am happy to report that CHARGE sets the ionization for the entire system, 
i.e. not automatically repeated according to cell count or anything else. 
This is very good.

On Monday, December 15, 2014 6:20:21 AM UTC-7, Samuel Andermatt wrote:
>
> You will probably also have to use the LSD keyword, because your number of 
> spins becomes uneven.
> Negative values are ok.
> I think it will only be one charge, but you can verify it by simply trying 
> it out. CP2K outputs the total number of electrons.
>
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